Adsorption and sensing performances of pristine and Au-decorated gallium nitride monolayer to noxious gas molecules: A DFT investigation
Z Li, L Jia, J Chen, X Cui, Q Zhou - Frontiers in Chemistry, 2022 - frontiersin.org
In this study, the adsorption of noxious gas molecules (NO, Cl2, and O3) on GaN and Au-
decorated GaN was systematically scrutinized, and the adsorption energy, bond length …
decorated GaN was systematically scrutinized, and the adsorption energy, bond length …
Revealing the tunable effects of single metal atoms supported on nitrogen-doped carbon nanotubes during NO oxidation from microkinetic simulation
C Si, M Yang, B Li - The Journal of Physical Chemistry C, 2022 - ACS Publications
NO oxidation is one of the most used catalytic routes for NO x removal, which is a pressing
environmental issue. As an emerging new class of catalysts, single atom catalysts (SACs) …
environmental issue. As an emerging new class of catalysts, single atom catalysts (SACs) …
Adsorption of Multiple NO Molecules on Anionic Gold Clusters: Electron Transfer and Disproportionation Enhanced by Molecular Aggregation
W Liu, L Huang, J Hu, X Xing - The Journal of Physical Chemistry …, 2024 - ACS Publications
The reactions of Au n–clusters with multiple nitric oxide (NO) molecules are explored at 150
K by utilizing a mini-flow-tube reactor and a time-of-flight mass spectrometer. Adsorption of …
K by utilizing a mini-flow-tube reactor and a time-of-flight mass spectrometer. Adsorption of …
Accuracy of the PM6 and PM7 methods on bare and thiolate-protected gold nanoclusters
Semiempirical quantum mechanical (SEQM) methods offer an attractive middle ground
between fully ab initio quantum chemistry and force-field simulations, allowing for a quantum …
between fully ab initio quantum chemistry and force-field simulations, allowing for a quantum …
Catalytic Oxidation of NO on [Au–M]− (M = Pd and Pt) Bimetallic Dimers: An Insight from Density Functional Theory Approach
Escalation of nitrogen monoxide (NO) concentration into the atmosphere has caused severe
environmental problems. So, it is important to prepare or design a suitable catalytic system …
environmental problems. So, it is important to prepare or design a suitable catalytic system …
Low temperature catalytic performance of coal-fired flue gas oxidation over Mn-Co-Ce-Ox
Y Guo, H Wei, G Zhao, X Ma, W Zhu, Y Yang - Fuel, 2017 - Elsevier
A series of Mn-Co-Ce-O x were prepared using co-precipitation method and tested for low
temperature catalytic oxidation of NO and CO with O 2. The best catalytic result was …
temperature catalytic oxidation of NO and CO with O 2. The best catalytic result was …
Modifying porous carbon nanofibers with MnO x–CeO 2–Al 2 O 3 mixed oxides for NO catalytic oxidation at room temperature
Modifying porous carbon nanofibers with MnO x –CeO 2 –Al 2 O 3 mixed oxides for NO catalytic
oxidation at room temperature - Catalysis Science & Technology (RSC Publishing) …
oxidation at room temperature - Catalysis Science & Technology (RSC Publishing) …
Promotion mechanism of CeO 2 addition on the low temperature SCR reaction over MnO x/TiO 2: A new insight from the kinetic study
S Xiong, Y Liao, H Dang, F Qi, S Yang - RSC Advances, 2015 - pubs.rsc.org
CeO2 addition showed a notable improvement on the low temperature selective catalytic
reduction (SCR) performance of MnOx/TiO2. In this work, a new insight into the promotion …
reduction (SCR) performance of MnOx/TiO2. In this work, a new insight into the promotion …
Theoretical insight of nitric oxide adsorption on neutral and charged Pdn (n = 1–5) clusters
Density functional theory (DFT) calculations within the framework of generalized gradient
approximation have been used to systematically investigate the adsorption of nitric oxide …
approximation have been used to systematically investigate the adsorption of nitric oxide …
Adsorption of O2 on the Preferred -O-Au Sites of Small Gold Oxide Clusters: Charge-dependent Interaction and Activation
L Huang, W Liu, X Xing - Molecules, 2024 - mdpi.com
Decades of research have illuminated the significant roles of gold/gold oxide clusters in
small molecule catalytic oxidation. However, many fundamental questions, such as the …
small molecule catalytic oxidation. However, many fundamental questions, such as the …